Bifenazate_CONF52_gas

Title:	Bifenazate_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344968
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF52_gas
O	2.226392	-1.475193	0.297181
O	2.374797	2.632364	-0.091790
O	1.842763	-3.081651	-1.246485
N	1.912541	0.430797	-1.481295
N	1.849775	-0.890970	-1.809548
C	-1.463580	1.062169	-0.066786
C	0.861817	0.990309	-0.756043
C	-0.412691	0.452723	-0.755659
C	-2.811635	0.463559	-0.086030
C	1.100111	2.177513	-0.042970
C	-1.209906	2.232756	0.631249
C	0.065145	2.786137	0.643109
C	2.349926	-2.429818	1.362981
C	-2.984919	-0.915512	0.027407
C	-3.946811	1.262539	-0.219328
C	3.752272	-3.008668	1.386562
C	2.003219	-1.681082	2.634011
C	-4.251232	-1.477773	0.006941
C	-5.213998	0.702001	-0.237047
C	-5.372135	-0.671334	-0.124636
C	1.963834	-1.927250	-0.924143
C	2.700529	3.791560	0.628891
H	-0.606182	-0.445598	-1.327458
H	-1.997672	2.709908	1.198906
H	0.234797	3.692512	1.208275
H	1.628888	-3.235255	1.202366
H	2.830828	0.738526	-1.202981
H	-2.118996	-1.553554	0.154175
H	-3.833408	2.332916	-0.337508
H	3.974061	-3.554412	0.470822
H	4.497688	-2.222606	1.516765
H	3.853381	-3.705436	2.219163
H	2.704939	-0.866470	2.817560
H	2.045528	-2.358492	3.486748
H	0.998995	-1.260636	2.585463
H	1.653118	-1.125122	-2.768277
H	-4.362636	-2.550080	0.100756
H	-6.080754	1.340185	-0.349560
H	-6.361030	-1.109947	-0.141253
H	3.760895	3.972355	0.467023
H	2.526446	3.671914	1.702834
H	2.141035	4.664337	0.278512

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.436140
O1	C21	1.328505
O2	C22	1.403288
O2	C10	1.354288
O3	C21	1.204659
N4	N5	1.363363
N4	H27	1.007674
N4	C7	1.393939
N5	H36	1.006311
N5	C21	1.367782
C6	C11	1.386318
C6	C9	1.475112
C6	C8	1.396545
C7	C10	1.405244
C7	C8	1.383246
C8	H23	1.082300
C9	C14	1.394537
C9	C15	1.394547
C10	C12	1.382853
C11	C12	1.390009
C11	H24	1.081889
C12	H25	1.081531
C13	H26	1.092896
C13	C16	1.517299
C13	C17	1.515364
C14	C18	1.385678
C14	H28	1.083047
C15	C19	1.385742
C15	H29	1.082836
C16	H32	1.090382
C16	H31	1.091096
C16	H30	1.088856
C17	H34	1.089878
C17	H33	1.090731
C17	H35	1.089770
C18	H37	1.082153
C18	C20	1.387112
C19	H38	1.082222
C19	C20	1.386972
C20	H39	1.081929
C22	H42	1.094321
C22	H41	1.094520
C22	H40	1.087779

Total SCF energy

	Value	Units
Total Energy	-995.11654420	Eh
Nuclear Repulsion	1786.59163665	Eh
Electronic Energy	-2781.70818085	Eh
One Electron Energy	-4902.19035876	Eh
Two Electron Energy	2120.48217791	Eh
Potential Energy	-1985.95997031	Eh
Kinetic Energy	990.84342611	Eh
Virial Ratio	2.00431261
Dispersion correction	-0.018708559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.59383	-5.99762	0.59621
y	-1.32195	2.38515	1.06320
z	12.42861	-11.63084	0.79777
μ [Debye]			3.70292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.1165442	Eh
Final Single Point Energy	-995.13525276
Nuclear Repulsion	1786.59163665	Eh
Dispersion correction	-0.018708559	Eh

Report data

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